tert-butyl N-(7-hydroxyheptyl)carbamate

C12H25NO3 — CID 10353840

IUPACtert-butyl N-(7-hydroxyheptyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCO
InChIInChI=1S/C12H25NO3/c1-12(2,3)16-11(15)13-9-7-5-4-6-8-10-14/h14H,4-10H2,1-3H3,(H,13,15)
InChIKeyYJHJMTNYNBJHIZ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.45
Rot. Bonds7

About tert-butyl N-(7-hydroxyheptyl)carbamate

tert-butyl N-(7-hydroxyheptyl)carbamate (PubChem CID 10353840) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-(7-hydroxyheptyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-hydroxyheptyl)carbamate
PubChem CID10353840
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nametert-butyl N-(7-hydroxyheptyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCO
InChIInChI=1S/C12H25NO3/c1-12(2,3)16-11(15)13-9-7-5-4-6-8-10-14/h14H,4-10H2,1-3H3,(H,13,15)
InChIKeyYJHJMTNYNBJHIZ-UHFFFAOYSA-N
XLogP2.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-hydroxyheptyl)carbamate?
The IUPAC name of tert-butyl N-(7-hydroxyheptyl)carbamate (CID 10353840) is tert-butyl N-(7-hydroxyheptyl)carbamate.
What is the SMILES notation for tert-butyl N-(7-hydroxyheptyl)carbamate?
The canonical SMILES for tert-butyl N-(7-hydroxyheptyl)carbamate is CC(C)(C)OC(=O)NCCCCCCCO.
What is the InChIKey of tert-butyl N-(7-hydroxyheptyl)carbamate?
The InChIKey is YJHJMTNYNBJHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-12(2,3)16-11(15)13-9-7-5-4-6-8-10-14/h14H,4-10H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-(7-hydroxyheptyl)carbamate?
tert-butyl N-(7-hydroxyheptyl)carbamate has a molecular weight of 231.34 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-hydroxyheptyl)carbamate is sourced from PubChem (CID 10353840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).